(1R,5R)-6-[2-(1H-indol-3-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 839800
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cc3c[nH]c4c3cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-22(2)20(26)23-11-14-7-8-16(13-23)24(12-14)19(25)9-15-10-21-18-6-4-3-5-17(15)18/h3-6,10,14,16,21H,7-9,11-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: APRQHLJBPLEVSF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(1H-indol-3-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(1H-indol-3-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(1H-indol-3-ylacetyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.057806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1080717
• LogD (pH = 7.4): 1.1080723
• Log P: 1.1080723
• 摩尔折射率: 100.6805 cm^3
• 极化性: 39.720226 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.43
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2